Materials Data on Y3InS6 by Materials Project

Abstract

Y3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.81–2.91 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.05 Å. In the third Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent YS7 pentagonal bipyramids. There are a spread of Y–S bond distances ranging from 2.74–2.91 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent YS7 pentagonal bipyramids. There are two shorter (2.61 Å) and four longer (2.63 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.19 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the second S2- site, S2- is bonded to three Y3+ and two equivalent In3+ atoms to form distorted SY3In2 trigonal bipyramids that share corners with four equivalent SY3In2 trigonal bipyramids, corners with three equivalent SY3In trigonal pyramids, edges with four equivalent SY4In square pyramids, and an edgeedge with one SY3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Y3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Y3+ and one In3+ atom to form distorted SY4In square pyramids that share a cornercorner with one SY4In square pyramid, corners with two equivalent SY3In trigonal pyramids, edges with two equivalent SY4In square pyramids, and edges with four equivalent SY3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Y3+ and one In3+ atom to form distorted SY3In trigonal pyramids that share corners with two equivalent SY4In square pyramids, corners with three equivalent SY3In2 trigonal bipyramids, and corners with three equivalent SY3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Y3+ atoms.